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A-9758

CAT: 0013-GTR19206581-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19206581-03Size:100 mg
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Description
A-9758 is a potent and selective RORγt inverse agonist (IC50 = 5 nM) that effectively inhibits IL-17A release. It suppresses Th17 cell differentiation and function, and has demonstrated efficacy in reducing psoriasiform skin inflammation in an IL-23-driven in vivo model.
CAS Number
2055271-22-0
Field of Research
Immunology & Inflammation, Metabolism Research
Smiles
CN1C=2C (C=C1CC3=C (Cl) C (C (=O) N4CCC (C (O) =O) CC4) =CC=C3Cl) =C (C) C=C (C (F) (F) F) C2
Molecular Formula
C25H23Cl2F3N2O3
Molecular Weight
527.36
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

US10106501, Example B
CAS Number2055271-22-0
PubChem CID124123531
IUPAC Name1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
Molecular FormulaC25H23Cl2F3N2O3
Molecular Weight527.4
XLogP5.9
Topological Polar Surface Area62.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity792
SMILES
CC1=CC(=CC2=C1C=C(N2C)CC3=C(C=CC(=C3Cl)C(=O)N4CCC(CC4)C(=O)O)Cl)C(F)(F)F
InChI
InChI=1S/C25H23Cl2F3N2O3/c1-13-9-15(25(28,29)30)10-21-18(13)11-16(31(21)2)12-19-20(26)4-3-17(22(19)27)23(33)32-7-5-14(6-8-32)24(34)35/h3-4,9-11,14H,5-8,12H2,1-2H3,(H,34,35)
InChIKey
NVDKGFYFKVWJLJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of US10106501, Example B
CAS: 2055271-22-0
CID: 124123531
Formula: C25H23Cl2F3N2O3
MW: 527.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.4
XLogP35.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass526.1037825
Monoisotopic Mass526.1037825
Topological Polar Surface Area62.5 Ų
Heavy Atom Count35
Formal Charge0
Complexity792
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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